3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile

C27H30FN5O4S — CID 177011449

About 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile

3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile (PubChem CID 177011449) has the molecular formula C27H30FN5O4S and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
• PubChem CID: 177011449
• Molecular Formula: C27H30FN5O4S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.20
• IUPAC Name: 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
• SMILES: CN(CCO)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCCCC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C27H30FN5O4S/c1-32(11-12-34)38-31-24-8-6-22(28)25(21(24)15-29)37-19-5-7-23-20(13-19)26(35)33(17-30-23)18-14-27(36-16-18)9-3-2-4-10-27/h5-8,13,17-18,31,34H,2-4,9-12,14,16H2,1H3
• InChIKey: WQJXILOFRGKLGJ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 112.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile?

The IUPAC name of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile (CID 177011449) is 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile.

What is the SMILES notation for 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile?

The canonical SMILES for 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile is CN(CCO)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCCCC5)C4)c(=O)c3c2)c1C#N.

What is the InChIKey of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile?

The InChIKey is WQJXILOFRGKLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4S/c1-32(11-12-34)38-31-24-8-6-22(28)25(21(24)15-29)37-19-5-7-23-20(13-19)26(35)33(17-30-23)18-14-27(36-16-18)9-3-2-4-10-27/h5-8,13,17-18,31,34H,2-4,9-12,14,16H2,1H3.

What are the key properties of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile?

3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile has a molecular weight of 539.63 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 177011449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).